Heat transfer characteristics over the interface of alkanethiolate sam and alkane liquid

Gota Kikugawa, Taku Ohara, Tohru Kawaguchi, Ikuya Kinefuchi, Yoichiro Matsumoto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

In the present study, we performed molecular dynamics (MD) simulations of the self-assembled monolayer (SAM) interface system in order to investigate heat transfer characteristics over the SAM/alkane solvent interface. 1- dodecanethiol (C12H25S-) SAM chemisorbed on a gold substrate contacting with n-dodecane (C12H26) solvent was examined to compare the microscopic heat transfer mechanisms inside both the SAM and solvent phases. The direct nonequilibrium MD (NEMD) simulation, in which a constant heat flux across the SAM interface was imposed, was performed. The heat flux through the system was decomposed into the microscopic "building blocks", i.e., the contribution of energy transfer associated with molecular motion and that of energy exchange by intermolecular (nonbonded) and intramolecular (covalent bond) interactions. Interestingly, inside the SAM layer, almost all of the energy is transferred by the intramolecular interaction along the alkyl chain. On the other hand, in the alkane liquid phase, the intramolecular and intermolecular interactions have comparable contributions to the total heat flux in spite of the same molecular structure and alkyl chain length as the SAM molecules. This difference in the heat transfer mechanism implies the relation between the ordering structure of alkyl chains and thermal conductivity in organic materials.

Original languageEnglish
Title of host publicationASME 2013 Heat Transfer Summer Conf. Collocated with the ASME 2013 7th Int. Conf. on Energy Sustainability and the ASME 2013 11th Int. Conf. on Fuel Cell Science, Engineering and Technology, HT 2013
DOIs
Publication statusPublished - 2013 Dec 1
EventASME 2013 Heat Transfer Summer Conference, HT 2013 Collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology - Minneapolis, MN, United States
Duration: 2013 Jul 142013 Jul 19

Publication series

NameASME 2013 Heat Transfer Summer Conf. Collocated with the ASME 2013 7th Int. Conf. on Energy Sustainability and the ASME 2013 11th Int. Conf. on Fuel Cell Science, Engineering and Technology, HT 2013
Volume1

Other

OtherASME 2013 Heat Transfer Summer Conference, HT 2013 Collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology
CountryUnited States
CityMinneapolis, MN
Period13/7/1413/7/19

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes

Fingerprint Dive into the research topics of 'Heat transfer characteristics over the interface of alkanethiolate sam and alkane liquid'. Together they form a unique fingerprint.

Cite this